2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid

C11H18O4S2 — CID 79911642

IUPAC2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid
SMILESO=C(O)CS(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C11H18O4S2/c12-10(13)8-17(14)9-1-4-15-11(7-9)2-5-16-6-3-11/h9H,1-8H2,(H,12,13)
InChIKeyWWJXQQXEEHXCLH-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.26
Rot. Bonds3

About 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid

2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid (PubChem CID 79911642) has the molecular formula C11H18O4S2 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid.

Molecular Properties

Compound Name2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid
PubChem CID79911642
Molecular FormulaC11H18O4S2
Molecular Weight278.39 g/mol
Exact Mass278.06
IUPAC Name2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid
SMILESO=C(O)CS(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C11H18O4S2/c12-10(13)8-17(14)9-1-4-15-11(7-9)2-5-16-6-3-11/h9H,1-8H2,(H,12,13)
InChIKeyWWJXQQXEEHXCLH-UHFFFAOYSA-N
XLogP1.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)propan-2-amine
CID 81190009
3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)propanoic acid
CID 79911733
5-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)furan-2-carboxylic acid
CID 79908483
2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)propan-1-amine
CID 81202372
4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)butanoic acid
CID 79894426
2-cyclopentyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 115788317
2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid
CID 79901710
(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
CID 79906197
(2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid
CID 104875819
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid?
The IUPAC name of 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid (CID 79911642) is 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid.
What is the SMILES notation for 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid?
The canonical SMILES for 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid is O=C(O)CS(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid?
The InChIKey is WWJXQQXEEHXCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S2/c12-10(13)8-17(14)9-1-4-15-11(7-9)2-5-16-6-3-11/h9H,1-8H2,(H,12,13).
What are the key properties of 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid?
2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid has a molecular weight of 278.39 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)acetic acid is sourced from PubChem (CID 79911642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).